6ZOS
Oestrogen receptor ligand binding domain in complex with compound 18
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-24 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.190, 51.980, 85.300 |
| Unit cell angles | 90.00, 92.92, 90.00 |
Refinement procedure
| Resolution | 44.020 - 2.000 |
| R-factor | 0.212 |
| Rwork | 0.210 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6suo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.020 | 44.020 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.081 | 0.016 | 2.330 |
| Rmeas | 0.096 | 0.019 | 2.753 |
| Rpim | 0.051 | 0.010 | 1.453 |
| Total number of observations | 107567 | 1232 | 8166 |
| Number of reflections | 31503 | 376 | 2312 |
| <I/σ(I)> | 9.4 | 46.2 | 0.7 |
| Completeness [%] | 99.5 | 97.5 | 99.8 |
| Redundancy | 3.4 | 3.3 | 3.5 |
| CC(1/2) | 0.999 | 0.999 | 0.358 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350, magnesium chloride |
